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NCID-ZINC01562161

 MMsINC code: MMs02224182
Type: Ionized
Formula: C9H20N3O+
SMILES:   O=C(N)C1(NC(C)C)CC[NH2+]CC1
InChI:   InChI=1/C9H19N3O/c1-7(2)12-9(8(10)13)3-5-11-6-4-9/h7,11-12H,3-6H2,1-2H3,(H2,10,13)/p+1

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Potential Energy
Epot(MMFF94)=9.98701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -0.58539  SlogP: -1.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194196  Sterimol/B1: 3.35357  Sterimol/B2: 3.99599  Sterimol/B3: 4.01788
  Sterimol/B4: 4.47785  Sterimol/L: 11.0874 
 
 Surface and Volume Properties
  Accessible surface: 388.181  Positive charged surface: 317.75  Negative charged surface: 70.4317  Volume: 200.375
  Hydrophobic surface: 215.62  Hydrophilic surface: 172.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02224181
NCID-ZINC01562161